tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C41H51NO6Si — CID 11296899

IUPACtert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H51NO6Si/c1-40(2,3)48-39(44)42-35(27-43)37(45-28-31-19-11-7-12-20-31)38(46-29-32-21-13-8-14-22-32)36(42)30-47-49(41(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,35-38,43H,27-30H2,1-6H3/t35-,36-,37-,38-/m1/s1
InChIKeyBAQNVUFNCNUBLS-SIMZDOAPSA-N
MW681.95 g/mol
LogP6.71
Rot. Bonds12

About tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 11296899) has the molecular formula C41H51NO6Si and a molecular weight of 681.95 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID11296899
Molecular FormulaC41H51NO6Si
Molecular Weight681.95 g/mol
Exact Mass681.35
IUPAC Nametert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H51NO6Si/c1-40(2,3)48-39(44)42-35(27-43)37(45-28-31-19-11-7-12-20-31)38(46-29-32-21-13-8-14-22-32)36(42)30-47-49(41(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,35-38,43H,27-30H2,1-6H3/t35-,36-,37-,38-/m1/s1
InChIKeyBAQNVUFNCNUBLS-SIMZDOAPSA-N
XLogP6.71
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.95
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 178077601
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839
tert-butyl (2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dideuterio-5-hydroxypyrrolidine-1-carboxylate
CID 10994149
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
[(1R,2R,3R,8S)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane
CID 11307843
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 11296899) is tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is BAQNVUFNCNUBLS-SIMZDOAPSA-N. The full InChI is InChI=1S/C41H51NO6Si/c1-40(2,3)48-39(44)42-35(27-43)37(45-28-31-19-11-7-12-20-31)38(46-29-32-21-13-8-14-22-32)36(42)30-47-49(41(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,35-38,43H,27-30H2,1-6H3/t35-,36-,37-,38-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 681.95 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11296899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).